/*
 * 
 *                This source code is part of
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 *          GROningen MAchine for Chemical Simulations
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 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

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#ifndef _rmpbc_h
#define _rmpbc_h

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "typedefs.h"
	
#ifdef __cplusplus
extern "C" {
#endif

extern void rm_pbc(t_idef *idef,int ePBC,int natoms,matrix box,rvec x[],
		   rvec x_s[]);
/* Correct coordinates for atoms within every molecule for the periodic
 * boundary conditions such that every molecule is whole.
 * (note that mdrun only writes whole molecules)
 * x are the input coordinates, x_s the shifted coordinates where
 * the molecules are whole. x and x_s can be the same array.
 * natoms is the size of x and x_s and can be smaller than the number 
 * of atoms in idef, but should only contain complete molecules.
 * When ePBC=-1, the type of pbc is guessed from the box matrix.
 */

extern void rm_gropbc(t_atoms *atoms,rvec x[],matrix box);
/* Simple routine for use in analysis tools that just have a pdb or 
 * similar file.
 */

#ifdef __cplusplus
}
#endif
 
#endif	/* _rmpbc_h */
